methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C20H15N5O3 — CID 109270211

IUPACmethyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)16-4-2-3-5-17(16)25-20-22-11-14(12-23-20)18(26)24-15-8-6-13(10-21)7-9-15/h2-9,11-12H,1H3,(H,24,26)(H,22,23,25)
InChIKeyNSLURZODBMSQED-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109270211) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109270211
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc(C(=O)Nc2ccc(C#N)cc2)cn1
InChIInChI=1S/C20H15N5O3/c1-28-19(27)16-4-2-3-5-17(16)25-20-22-11-14(12-23-20)18(26)24-15-8-6-13(10-21)7-9-15/h2-9,11-12H,1H3,(H,24,26)(H,22,23,25)
InChIKeyNSLURZODBMSQED-UHFFFAOYSA-N
XLogP3.13
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 2-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359485
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109269995
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
2-(4-cyanoanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268383
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
2-(3-acetylanilino)-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109270091
methyl 2-[[5-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109263144
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
N-(4-cyanophenyl)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 109270313

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109270211) is methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncc(C(=O)Nc2ccc(C#N)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is NSLURZODBMSQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-19(27)16-4-2-3-5-17(16)25-20-22-11-14(12-23-20)18(26)24-15-8-6-13(10-21)7-9-15/h2-9,11-12H,1H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 373.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109270211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).